Monte Carlo calculations of atoms and molecules

K. E. Schmidt; J. W. Moskowitz

doi:10.1007/BF02628328

Monte Carlo calculations of atoms and molecules

K. E. Schmidt, J. W. Moskowitz

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.

Original language	English (US)
Pages (from-to)	1027-1041
Number of pages	15
Journal	Journal of Statistical Physics
Volume	43
Issue number	5-6
DOIs	https://doi.org/10.1007/BF02628328
State	Published - Jun 1 1986
Externally published	Yes

Keywords

Electrons structure
Green's function
Monte Carlo
correlation energy
excited states
fixed node

ASJC Scopus subject areas

Statistical and Nonlinear Physics
Mathematical Physics

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10.1007/BF02628328

Cite this

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title = "Monte Carlo calculations of atoms and molecules",

abstract = "The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.",

keywords = "Electrons structure, Green's function, Monte Carlo, correlation energy, excited states, fixed node",

author = "Schmidt, {K. E.} and Moskowitz, {J. W.}",

year = "1986",

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AU - Moskowitz, J. W.

PY - 1986/6/1

Y1 - 1986/6/1

N2 - The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.

AB - The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.

KW - Electrons structure

KW - Green's function

KW - Monte Carlo

KW - correlation energy

KW - excited states

KW - fixed node

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JF - Journal of Statistical Physics

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Monte Carlo calculations of atoms and molecules

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

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